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6628-31-5 molecular structure
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5-ethyl-3-methylnonane-2,4-diol

ChemBase ID: 109623
Molecular Formular: C12H26O2
Molecular Mass: 202.33364
Monoisotopic Mass: 202.19328007
SMILES and InChIs

SMILES:
CCCCC(CC)C(O)C(C)C(C)O
Canonical SMILES:
CCCCC(C(C(C(O)C)C)O)CC
InChI:
InChI=1S/C12H26O2/c1-5-7-8-11(6-2)12(14)9(3)10(4)13/h9-14H,5-8H2,1-4H3
InChIKey:
LJGRJTMTDBCJEG-UHFFFAOYSA-N

Cite this record

CBID:109623 http://www.chembase.cn/molecule-109623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-3-methylnonane-2,4-diol
IUPAC Traditional name
5-ethyl-3-methylnonane-2,4-diol
Synonyms
5-ETHYL-3-METHYL-2,4-NONANEDIOL
CAS Number
6628-31-5
PubChem SID
162095312
PubChem CID
246926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05211903 external link Add to cart Please log in.
Data Source Data ID
PubChem 246926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.5215  H Acceptors
H Donor LogD (pH = 5.5) 2.829524 
LogD (pH = 7.4) 2.829524  Log P 2.829524 
Molar Refractivity 60.072598 cm3 Polarizability 24.070908 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05211903 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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